2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile

C17H16BrNO2 — CID 43289636

IUPAC2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
SMILESCc1ccc(OCCCOc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C17H16BrNO2/c1-13-7-8-17(15(18)11-13)21-10-4-9-20-16-6-3-2-5-14(16)12-19/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyQEYDEMDIOXTLIA-UHFFFAOYSA-N
MW346.22 g/mol
LogP4.48
Rot. Bonds6

About 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile

2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile (PubChem CID 43289636) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
PubChem CID43289636
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile
SMILESCc1ccc(OCCCOc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C17H16BrNO2/c1-13-7-8-17(15(18)11-13)21-10-4-9-20-16-6-3-2-5-14(16)12-19/h2-3,5-8,11H,4,9-10H2,1H3
InChIKeyQEYDEMDIOXTLIA-UHFFFAOYSA-N
XLogP4.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[3-(2-methoxyphenoxy)propoxy]-4-methylbenzene
CID 2899283
2-bromo-4-methyl-1-(3-phenoxypropoxy)benzene
CID 55027204
2-bromo-1-(3-methoxypropoxy)-4-methylbenzene
CID 60778653
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-[3-[(2-bromophenyl)methoxy]propoxy]benzonitrile
CID 82808257
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
N-[3-(2-bromo-4-methylphenoxy)propyl]aniline
CID 63516517
2-[2-(2,4-dimethylphenyl)sulfinylethoxy]benzonitrile
CID 64692712
6-(2-bromo-4-methylphenoxy)hexan-1-ol
CID 103801841

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile?
The IUPAC name of 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile (CID 43289636) is 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile.
What is the SMILES notation for 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile?
The canonical SMILES for 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile is Cc1ccc(OCCCOc2ccccc2C#N)c(Br)c1.
What is the InChIKey of 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile?
The InChIKey is QEYDEMDIOXTLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-13-7-8-17(15(18)11-13)21-10-4-9-20-16-6-3-2-5-14(16)12-19/h2-3,5-8,11H,4,9-10H2,1H3.
What are the key properties of 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile?
2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromo-4-methylphenoxy)propoxy]benzonitrile is sourced from PubChem (CID 43289636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).